CID 2773566

261762-52-1

Structural Information

Molecular Formula

C₈H₅ClF₂O₂

SMILES

C1=CC(=C(C(=C1F)CC(=O)O)Cl)F

InChI

InChI=1S/C8H5ClF2O2/c9-8-4(3-7(12)13)5(10)1-2-6(8)11/h1-2H,3H2,(H,12,13)

InChIKey

RLEIKDZPBYTKEM-UHFFFAOYSA-N

Compound name

2-(2-chloro-3,6-difluorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 206
Patents: 205.99461 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.00189	133.0
[M+Na]+	228.98383	144.1
[M-H]-	204.98733	133.6
[M+NH4]+	224.02843	152.8
[M+K]+	244.95777	139.6
[M+H-H2O]+	188.99187	127.5
[M+HCOO]-	250.99281	149.5
[M+CH3COO]-	265.00846	182.4
[M+Na-2H]-	226.96928	136.6
[M]+	205.99406	133.2
[M]-	205.99516	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe